methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C19H26BrN5O3 — CID 123925224

IUPACmethyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1N=CCC1C/N=C(\CN)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C19H26BrN5O3/c1-12(2)17(24-19(27)28-3)18(26)25-15(8-9-23-25)11-22-16(10-21)13-4-6-14(20)7-5-13/h4-7,9,12,15,17H,8,10-11,21H2,1-3H3,(H,24,27)/b22-16+
InChIKeyUAPCMLVOFDKKEF-CJLVFECKSA-N
MW452.35 g/mol
LogP2.16
Rot. Bonds7

About methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123925224) has the molecular formula C19H26BrN5O3 and a molecular weight of 452.35 g/mol. Its IUPAC name is methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123925224
Molecular FormulaC19H26BrN5O3
Molecular Weight452.35 g/mol
Exact Mass451.12
IUPAC Namemethyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1N=CCC1C/N=C(\CN)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C19H26BrN5O3/c1-12(2)17(24-19(27)28-3)18(26)25-15(8-9-23-25)11-22-16(10-21)13-4-6-14(20)7-5-13/h4-7,9,12,15,17H,8,10-11,21H2,1-3H3,(H,24,27)/b22-16+
InChIKeyUAPCMLVOFDKKEF-CJLVFECKSA-N
XLogP2.16
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-bromophenyl)methyleneamino]-2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetamide
CID 71466626
N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetamide
CID 71598179
3-(4-bromophenyl)-5-[[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]amino]-4,5-dihydro-1H-pyridazin-6-one
CID 139226151
methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90922305
methyl N-[1-[(2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91290372
N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide
CID 123424637
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809119
methyl N-[1-[2-[[(4-bromophenyl)methylideneamino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 149829443
N-[2-[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925152
N-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 9686199
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide
CID 52900098
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 52900099

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123925224) is methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1N=CCC1C/N=C(\CN)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UAPCMLVOFDKKEF-CJLVFECKSA-N. The full InChI is InChI=1S/C19H26BrN5O3/c1-12(2)17(24-19(27)28-3)18(26)25-15(8-9-23-25)11-22-16(10-21)13-4-6-14(20)7-5-13/h4-7,9,12,15,17H,8,10-11,21H2,1-3H3,(H,24,27)/b22-16+.
What are the key properties of methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 452.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123925224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).